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Towards Design of Room-temperature Phosphorescent Organic Molecules By Enhancing Intersystem Crossing via Functional Groups

Towards Design of Room-temperature Phosphorescent Organic Mo...

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第十三届全国量子化学会议

作者： Ran Liu Guozhen Zhang Jun Jiang 中国科学技术大学

Room-temperature phosphorescent(RTP) materials have attracted an increasing number of scientific explorations because of their significant features, such as long lived excited states and higher efficiency towards energy utilization. Intersystem crossing(ISC) is the prerequisite for phosphorescence and the enhancement of ISC rate is to play an important role in making RTP viable. According to perturbation theory, the efficiency of ISC can be affected by 1)spin-orbit coupling(SOC), or 2) singlet(S)-triplet(T) excited states gap. In the model systems, different functional groups with different electrophiles were added in order to tune the S-T gap.The results show that electron donating groups can improve the coefficient of ISC by narrowing the S-T gap owing to affecting the energy levels of relevant excited states. It was revealed by the electron-hole analysis that the key to enhance the coefficient of ISC via a functional group is to change the nature of the singlet and triplet excited states of interest from the localized excitation to the charge transfer excitation.

关键词： organic phosphorescent molecule intersystem crossing excited state charge transfer singlet-triplet gap

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Cation-Exchange-Induced Reversible Conversion between 3D Cubic Perovskite and 2D Layer-Structured Perovskite

Cation-Exchange-Induced Reversible Conversion between 3D Cub...

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第十五届全国化学动力学会议

作者：王俊慧 Jing Leng Junxue Liu Sheng He Shengye Jin State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of Sciences

Two-dimensional（2D） organolead halide perovskites that incorporate hydrophobic organic interlayers offer improved resistance to degradation by moisture,which are proving to be strong contenders for solar cells and other optoelectronic applications.To explore the factors affecting the optoelectronic properties of these materials,we developed a facile cation-exchange method for the reversible transformation from 3D to hybrid or single phase 2D perovskite films.Based on this method,perovskite components in thin films can be tuned from pure3D to 2D hybrid（containing n =1,2,3 and ∞）,and pure single-phase（n=1） by simply adjusting the cation-exchange time.Furthermore,this cation-exchange method is also applicable for the reversible conversion from 2D to 3D perovskite.More importantly,due to the sequential band alignment between different perovskite components in the hybrid 2D perovskite films,the excitons can dissociate by charge transfer into separated electrons and holes with longer lifetimes.Therefore,our cation-exchange reaction will be a promising strategy for 2D perovskite films fabrication and the fabricated hybrid 2D perovskite films with the self-charge-separation property and tunability in perovskite components and carrier dynamics should be more preferred for applications in photovoltaic devices.

关键词： 2D perovskite ion-exchange hybrid components charge transfer

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Lithium-Decorated Borospherene B40 as High-Capacity Hydrogen Storage Media

Lithium-Decorated Borospherene B40 as High-Capacity Hydrogen...

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中国化学会第30届学术年会-第四十分会：纳米体系理论与...

作者： Hui Bai Bing Bai Lin Zhang Wei Huang Hua-Jin Zhai Si-Dian Li Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of Technology Institute of Molecular Science Shanxi University

The recent discovery of borospherene B marks the onset of a new kind of boron-based nanostructures akin to the C buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B for hydrogen storage using the DFT calculations. Our computational results show that Li atoms are strongly attached to the top of hexagonal and heptagonal holes of B. The bonding features charge transfer from Li to B. The Lin&B complexes bound up to three H molecules per Li site with an adsorption energy(AE) of 0.11-0.25 e V/H, ideal for reversible hydrogen storage and release. The eight triangular B corners are shown as well to be good sites for Li-decoration and H adsorption. In a desirable case of Li14&B-42H, a total of 42 H molecules are adsorbed with an average AE of 0.12-0.32 e V/H and a maximum gravimetric density of 13.8 wt% is achieved.

关键词： Li-Decorated Borospherene Density Functional Theory charge transfer Hydrogen Storage

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